1.0 2010-04-08 22:10:53 UTC 2019-11-26 03:09:00 UTC FDB013762 (-)-Myrtenyl isovalerate Isolated from oil of Valeriana officinalis (valerian). (-)-Myrtenyl isovalerate is found in tea, fats and oils, and herbs and spices. (-)-Myrtenyl isovalerate C15H24O2 236.3499 236.177630012 {6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl 3-methylbutanoate {6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl 3-methylbutanoate CC(C)CC(=O)OCC1=CCC2CC1C2(C)C InChI=1S/C15H24O2/c1-10(2)7-14(16)17-9-11-5-6-12-8-13(11)15(12,3)4/h5,10,12-13H,6-9H2,1-4H3 TVGPYTOYKLZBPA-UHFFFAOYSA-N belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Bicyclic monoterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Aliphatic homopolycyclic compounds Carbonyl compounds Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic homopolycyclic compound Bicyclic monoterpenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Pinane monoterpenoid logp 4.73 ALOGPS logs -3.88 ALOGPS solubility 3.11e-02 g/l ALOGPS logp 3.39 ChemAxon pka_strongest_basic -7 ChemAxon iupac {6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl 3-methylbutanoate ChemAxon average_mass 236.3499 ChemAxon mono_mass 236.177630012 ChemAxon smiles CC(C)CC(=O)OCC1=CCC2CC1C2(C)C ChemAxon formula C15H24O2 ChemAxon inchi InChI=1S/C15H24O2/c1-10(2)7-14(16)17-9-11-5-6-12-8-13(11)15(12,3)4/h5,10,12-13H,6-9H2,1-4H3 ChemAxon inchikey TVGPYTOYKLZBPA-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 69.42 ChemAxon polarizability 28.08 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23070 Specdb::CMs 156911 Specdb::MsMs 91239 Specdb::MsMs 91240 Specdb::MsMs 91241 Specdb::MsMs 154581 Specdb::MsMs 154582 Specdb::MsMs 154583 Specdb::MsMs 3058411 Specdb::MsMs 3058412 Specdb::MsMs 3058413 Specdb::MsMs 3107927 Specdb::MsMs 3107928 Specdb::MsMs 3107929 HMDB35127 #<Reference:0x000055ce323b5050> Black tea Type 1 Fats and oils Unknown generic Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442